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P2Y12-oriented computational screening and functional validation identify antiplatelet compounds with antithrombotic

Haitao Yuan¹, Panpan Meng², Rui Zhao³

¹School of Biomedical Engineering, Shanghai Jiao Tong University, Shanghai, China.

Journal of Advanced Research

|July 15, 2026

Summary

Researchers identified new antiplatelet drug candidates, VS-5584 and GNE-493, using computational screening targeting the P2Y12 receptor. These compounds show promise in preventing platelet activation and reducing thrombosis in preclinical models.

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Area of Science:

Pharmacology
Computational Chemistry
Thrombosis Research

Background:

Arterial thrombosis pathogenesis involves excessive platelet activation.
The P2Y12 receptor is a critical amplifier of ADP-dependent platelet signaling.
P2Y12 is a validated antiplatelet therapeutic target.

Purpose of the Study:

To identify novel antiplatelet lead compounds via P2Y12-oriented computational screening.
To evaluate the antiplatelet and antithrombotic efficacy of identified candidates.

Main Methods:

A hybrid computational screening pipeline (ligand similarity, docking, molecular dynamics) was employed.
Compounds were screened from the TargetMol Approved Drug and Bioactive Compound Libraries.
In vitro assays assessed inhibition of ADP-induced platelet aggregation/activation; in vivo studies used a zebrafish thrombosis model.

Main Results:

VS-5584 and GNE-493 were identified as lead antiplatelet candidates.
Both compounds inhibited ADP-induced platelet aggregation and activation in human platelets.
In vivo, VS-5584 and GNE-493 reduced thrombus formation in zebrafish and modulated downstream signaling.

Conclusions:

A computational-experimental strategy effectively identifies antiplatelet leads targeting P2Y12.
VS-5584 and GNE-493 demonstrate antiplatelet and antithrombotic activity.
The mechanism may involve P2Y12 antagonism and PI3K/AKT/mTOR pathway modulation.